(2S)-2-[(2S)-2-(methoxymethoxy)pent-4-enyl]oxirane

C9H16O3 — CID 46844230

IUPAC(2S)-2-[(2S)-2-(methoxymethoxy)pent-4-enyl]oxirane
SMILESC=CC[C@@H](C[C@H]1CO1)OCOC
InChIInChI=1S/C9H16O3/c1-3-4-8(12-7-10-2)5-9-6-11-9/h3,8-9H,1,4-7H2,2H3/t8-,9-/m0/s1
InChIKeyNGGHIHIFURVFQR-IUCAKERBSA-N
MW172.22 g/mol
LogP1.34
Rot. Bonds7

About (2S)-2-[(2S)-2-(methoxymethoxy)pent-4-enyl]oxirane

(2S)-2-[(2S)-2-(methoxymethoxy)pent-4-enyl]oxirane (PubChem CID 46844230) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is (2S)-2-[(2S)-2-(methoxymethoxy)pent-4-enyl]oxirane.

Molecular Properties

Compound Name(2S)-2-[(2S)-2-(methoxymethoxy)pent-4-enyl]oxirane
PubChem CID46844230
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name(2S)-2-[(2S)-2-(methoxymethoxy)pent-4-enyl]oxirane
SMILESC=CC[C@@H](C[C@H]1CO1)OCOC
InChIInChI=1S/C9H16O3/c1-3-4-8(12-7-10-2)5-9-6-11-9/h3,8-9H,1,4-7H2,2H3/t8-,9-/m0/s1
InChIKeyNGGHIHIFURVFQR-IUCAKERBSA-N
XLogP1.34
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S)-2-(methoxymethoxy)pent-4-enyl]oxirane?
The IUPAC name of (2S)-2-[(2S)-2-(methoxymethoxy)pent-4-enyl]oxirane (CID 46844230) is (2S)-2-[(2S)-2-(methoxymethoxy)pent-4-enyl]oxirane.
What is the SMILES notation for (2S)-2-[(2S)-2-(methoxymethoxy)pent-4-enyl]oxirane?
The canonical SMILES for (2S)-2-[(2S)-2-(methoxymethoxy)pent-4-enyl]oxirane is C=CC[C@@H](C[C@H]1CO1)OCOC.
What is the InChIKey of (2S)-2-[(2S)-2-(methoxymethoxy)pent-4-enyl]oxirane?
The InChIKey is NGGHIHIFURVFQR-IUCAKERBSA-N. The full InChI is InChI=1S/C9H16O3/c1-3-4-8(12-7-10-2)5-9-6-11-9/h3,8-9H,1,4-7H2,2H3/t8-,9-/m0/s1.
What are the key properties of (2S)-2-[(2S)-2-(methoxymethoxy)pent-4-enyl]oxirane?
(2S)-2-[(2S)-2-(methoxymethoxy)pent-4-enyl]oxirane has a molecular weight of 172.22 g/mol, XLogP of 1.34, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2S)-2-(methoxymethoxy)pent-4-enyl]oxirane is sourced from PubChem (CID 46844230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).